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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

EchemAMR (electro-chemical microsctructure scale models with adaptive meshing) [SWR-23-111]

A 3D microstructure resolving electrochemical transport and interfacial chemistry solver. Electrode microstructure plays an important role in determining the performance of an electrochemical system, e.g. lithium ion battery. EchemAMR is a microstructure scale model that solves the governing equations for ion transport, electrical current continuity, interfacial chemistry and structural mechanics. Complex microstructure geometries from imaging can be directly imported into EchemAMR. A volume fraction based description of the geometry on Cartesian grid with an immersed interface formulation enables simplified meshing and large-scale simulations with millions of degrees of freedom. EchemAMR has been tested against systems with analytic solutions for numerical convergence and highly resolved lithium ion battery microstructures. EchemAMR demonstrates excellent mass conversation and efficient scaling on heterogenous High-Performance Computing (HPC) with central and graphics processing units.

Sitaraman, Hariswaran↗
DOE OSTI2019

Structural changes and variability of the ITCZ induced by radiation–cloud–convection–circulation interactions: inferences from the Goddard Multi-scale Modeling Framework (GMMF) experiments

In this paper, we have investigated the impact of radiation–cloud–convection–circulation interaction (RC3I) on structural changes and variability of the Inter-tropical Convergence Zone (ITCZ) using the Goddard Multi-scale Modeling Framework, where cloud processes are super-parameterized, i.e., explicitly resolved with 2-D cloud resolving models embedded in each coarse grid of the host Goddard Earth Observing System-Version 5 global climate model. Experiments have been conducted under prescribed sea surface temperature conditions for 10 years (2007–2016), with and without cloud radiation feedback in the atmosphere, respectively. Diagnostic analyses separately for January and July show that RC3I leads to an enhanced and expanded Hadley Circulation characterized by (1) a quasi-uniform warming and moistening of the tropical atmosphere and a sharpening of the ITCZ with enhanced deep convection, more intense precipitation and higher clouds, (2) extended drying of the tropical marginal convective zones, and extratropical mid- to lower troposphere, and (3) a cooling of the polar regions, with increased baroclinicity and midlatitude storm track activities. Computations based on the zonal mean thermodynamic energy balance equation show that the radiative warming and cooling are strongly balanced by local adiabatic processes associated with changes in large-scale vertical motions, as well as horizontal atmospheric heat transport. In the tropics, enhanced short-wave absorption and longwave water vapor greenhouse effects by high clouds play key roles in providing strong positive feedback to the tropospheric warming. In the extratropics, increased atmospheric heat transport associated with changes in the Hadley circulation is balanced by strong longwave cooling above, and warming below due to increased high clouds. We also find a strong positive correlation between daily and pentad heavy rain in the ITCZ core, and expansion of the drier zones coupled to a contraction of the highly convective zones in the ITCZ, indicating a strong tendency RC3I-induced convective aggregation in tropical clouds i.e., wet-regions-get-wetter and contracted, and dry-areas-get-drier and expanded.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Corrigendum to “High-fidelity micro-scale modeling of the thermo-visco-plastic behavior of carbon fiber polymer matrix composites” [Compos Struct 134 (2015) 132–141]

The authors would like to inform that one of the modifications proposed in the article “High-fidelity micro-scale modeling of the thermo-visco-plastic behavior of carbon fiber polymer matrix composites” [1] was found to be unnecessary: the paraboloid yield criterion is sufficient to describe the shear behavior of the epoxy matrix considered (Epoxy 3501-6). The authors recently noted that the experimental work [2] used to validate the pure matrix response considered engineering shear strain instead of its tensorial counter-part, which caused the apparent inconsistency with the paraboloid yield criterion. A recently proposed temperature dependency law for glassy polymers is evaluated herein, thus better agreement with the experimental results for this epoxy is observed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

From Minkowski to de Sitter in multifield no-scale models

We show the uniqueness of superpotentials leading to Minkowski vacua of single-field no-scale supergravity models, and the construction of dS/AdS solutions using pairs of these single-field Minkowski superpotentials. We then extend the construction to two- and multifield no-scale supergravity models, providing also a geometrical interpretation. We also consider scenarios with additional twisted or untwisted moduli fields, and discuss how inflationary models can be constructed in this framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Comprehensive comparison of pore-scale models for multiphase flow in porous media

Significance The simultaneous flow of multiple fluid phases through a porous solid occurs in many natural and industrial processes. Microscale physical mechanisms such as the relative affinity of the solid for the fluids (i.e., wettability), capillarity, and viscosity combine with pore geometry to produce a wide variety of macroscopic flow patterns. Pore-scale modeling is an essential tool to connect microscale mechanisms with macroscopic patterns, but quantitative comparisons between different models, and with experimental data, are lacking. Here, we perform an unprecedented comparison of state-of-the-art models from 14 leading groups with a recent experimental dataset. The results underscore the challenges of simulating multiphase flows through porous media, highlighting specific areas for further effort in what is already a flourishing field of research.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Nuclear Energy Advanced Modeling and Simulation (NEAMS) Accident Tolerant Fuels High Impact Problem: Engineering Scale Models and Analysis

As part of the Department of Energy's Nuclear Energy Advanced Modeling and Simulation program, an Accident Tolerant Fuel High Impact Problem was initiated at the beginning of fiscal year 2015 to investigate the behavior of \usi\ fuel and iron-chromium-aluminum (FeCrAl) cladding under normal operating and accident reactor conditions. The High Impact Problem was created in response to the United States Department of Energy's renewed interest in accident tolerant materials after the events that occurred at the Fukushima Daiichi Nuclear Power Plant in 2011. The High Impact Problem is a multinational laboratory and university collaborative research effort between Idaho National Laboratory, Los Alamos National Laboratory, Argonne National Laboratory, and the University of Tennessee, Knoxville. This report summarizes the latest recommended material models to be used for engineering scale simulations based upon lower length scale analyses described elsewhere. Comparative analyses between traditional fuel rods (U 3 Si 2 /Zircaloy-4) and the proposed accident tolerant fuel rods (UO 2 /FeCrAl and U 3 Si 2 /Zircaloy-4) under normal operation, loss of coolant, and reactivity insertion conditions have been revisited using the latest state-of-the-art models implemented into the Bison fuel performance code. Sensitivity analyses have also been redone to take into account the latest knowledge on uncertain parameters.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Regional-Scale Modeling Parameterizations for Secondary Organic Aerosol Formation from Isoprene Epoxydiols: Experimentally Based Evaluation and Optimization

Isoprene is an abundant volatile organic compound emitted from broadleaf forests. Under low nitric oxide concentrations, isoprene is photochemically oxidized to form gas-phase isoprene epoxydiols (IEPOX). In the presence of acidified sulfate aerosols, IEPOX enhances the secondary organic aerosol (SOA) formation. Predictions of IEPOX-SOA in regional-scale models, e.g., the Community Multiscale Air Quality Model (CMAQ), are uncertain due to homogeneous aerosol assumptions, underpredictions of water uptake (hygroscopicity), and aerosol surface area. Here, we used experimental measurements of IEPOX-SOA tracers, 2-methyltetrols (2-MT) and 2-methyltetrol sulfates (2-MTS), formed at initial IEPOX-to-inorganic sulfate ratios ranging from 1–10.5, at ∼50% relative humidity to constrain key IEPOX-SOA parameters: phase separation, organic shell diffusivity (D org ), acidity, hygroscopic growth, mass accommodation, and kinetics. The base CMAQ parametrization overpredicted experimental IEPOX-SOA with an average normalized mean bias (NMB average ) of 1.63. CMAQ with phase separation underpredicted IEPOX-SOA (NMB average = −0.71). Using the phase-separated model, CMAQ model performance was optimized (NMB average = 0.077) with an increased D org = 2 × 10 –16 m 2 s –1 and increased rate constants (k 2-MT = 1 × 10 –3 M 2 s –1 , k 2-MTS = 8.83 × 10 –3 M 2 s –1 ). The optimized model explicitly accounted for hygroscopic growth by utilizing experimentally derived growth rates, improving aerosol surface area predictions. Our model highlights the importance of the aerosol mixing state (homogeneous versus phase-separated), aerosol size dynamics, and hygroscopic growth in modeling heterogeneous reactive uptake of IEPOX.

aerosols↗
DOE OSTI2022

Multi-Scale Modeling of Hydrogen Transport in a Porous Fuel Cell Anode

Proton-exchange-membrane fuel cells (PEMFC) are a clean energy conversion alternative to traditional fossil-fuel combustion; however, transport resistances in the electrode pose a lower-limit to catalyst loading and commercialization of PEMFCs. PEMFCs consist of simultaneous hydrogen (H 2 ) oxidation and oxygen (O 2 ) reduction at the anode and cathode, respectively. Here, while oxygen transport resistances in PEMFCs have been widely studied both experimentally and analytically, hydrogen transport resistances are less understood. Herein, we present a physics-based model that encompasses multi-scale transport within the anode side of the PEMFC. The O 2 in the cathode here is omitted and replaced with H 2 to deconvolute O 2 transport resistance contributions, similar to that of a hydrogen pump. Replication of the hydrogen pump setup allows for comparison of the model against experimental analysis of H 2 gas-transport resistance in H 2 limiting-current experiments, which can also inform gas transport (including oxygen) in general. Herein, we present a multi-scale analytical model of the porous anode catalyst layers and individual catalyst agglomerates that enables determination of the effects of electrode morphology such as agglomerate size, catalyst loading, etc. on H 2 transport resistance through the porous electrode to complement and better understand H 2 limiting current experiments and deconvolute local H 2 transport resistances.

Zhang, Rosa↗
DOE OSTI2025

FluxRETAP: a REaction TArget Prioritization genome-scale modeling technique for selecting genetic targets

MOTIVATION: Metabolic engineering is rapidly evolving as a result of new advances in synthetic biology tools and automation platforms that enable high throughput strain construction, as well as the development of machine learning tools (ML) for biology. However, selecting genetic engineering targets that effectively guide the metabolic engineering process is still challenging. ML can provide predictive power for synthetic biology, but current technical limitations prevent the independent use of ML approaches without previous biological knowledge. RESULTS: Here, we present FluxRETAP, a simple and computationally inexpensive method that leverages the prior mechanistic knowledge embedded in genome-scale models for suggesting targets for genetic overexpression, downregulation or deletion, with the final goal of increasing the production of a desired metabolite. This method can provide a list of desirable engineering targets that can be combined with current ML pipelines. FluxRETAP captured 100% of reaction targets experimentally verified to improve Escherichia coli isoprenol production, 50% of targets that experimentally improved taxadiene production in E. coli and ∼60% of genetic targets from a verified minimal constrained cut-set in Pseudomonas putida, while providing additional high priority targets that could be tested. Overall, FluxRETAP is an efficient algorithm for identifying a prioritized list of testable genetic and reaction targets. AVAILABILITY AND IMPLEMENTATION: FluxRETAP is implemented in python and released under the creative commons license. The implementation and code are freely available at: https://github.com/JBEI/FluxRETAP.

Czajka, Jeffrey J↗
DOE OSTI2020

Multi-scale model based design of membrane reactor/separator processes for intensified hydrogen production through the water gas shift reaction

This paper aims to first quantify the impact of various diffusion models (Maxwell-Stefan, Wilke, Dusty-Gas) on the predictions of a multi-scale membrane reactor/separator mathematical model, and to then demonstrate this model's use for the design and process intensification of membrane reactor/separator systems for hydrogen production. This multi-scale model captures velocity, temperature and species' concentration profiles along the catalyst pellet's radial direction, and along the reactor's axial direction, by solving the momentum, energy, and species transport equations, accounting for convection, conduction, reaction, and diffusion mechanisms. In the first part of work, the effect of pellet-scale design parameters (mean pore diameter, volumetric porosity, tortuosity factor, etc.) and various species' flux models on the model predictions is studied. In the second part, the study focuses on the comparison, in terms of their process intensification characteristics, of various hydrogen production processes. These include a conventional high-temperature shift reactor (HTSR)/low-temperature shift reactor (LTSR) sequence, a novel HTSR/membrane separator (MS)/LTSR/MS sequence, and a process that involves low-temperature shift membrane reactors-LTSMR in a series.

08 HYDROGEN↗
DOE OSTI2015

Upscaling of U(VI) Desorption and Transport from Decimeter-Scale Heterogeneity to Plume-Scale Modeling

Scientifically defensible predictions of field scale U(VI) transport in groundwater requires an understanding of key processes at multiple scales. These scales range from smaller than the sediment grain scale (less than 10 μm) to as large as the field scale which can extend over several kilometers. The key processes that need to be considered include both geochemical reactions in solution and at sediment surfaces as well as physical transport processes including advection, dispersion, and pore-scale diffusion. The research summarized in this report includes both experimental and modeling results in batch, column and tracer tests. The objectives of this research were to: (1) quantify the rates of U(VI) desorption from sediments acquired from a uranium contaminated aquifer in batch experiments;(2) quantify rates of U(VI) desorption in column experiments with variable chemical conditions, and(3) quantify nonreactive tracer and U(VI) transport in field tests.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Multi-scale Modeling of Plasticity in Tantalum.

In this report, we present a multi-scale computational model to simulate plastic deformation of tantalum and validating experiments. In atomistic/ dislocation level, dislocation kink- pair theory is used to formulate temperature and strain rate dependent constitutive equations. The kink-pair theory is calibrated to available data from single crystal experiments to produce accurate and convenient constitutive laws. The model is then implemented into a BCC crystal plasticity finite element method (CP-FEM) model to predict temperature and strain rate dependent yield stresses of single and polycrystalline tantalum and compared with existing experimental data from the literature. Furthermore, classical continuum constitutive models describing temperature and strain rate dependent flow behaviors are fit to the yield stresses obtained from the CP-FEM polycrystal predictions. The model is then used to conduct hydro- dynamic simulations of Taylor cylinder impact test and compared with experiments. In order to validate the proposed tantalum CP-FEM model with experiments, we introduce a method for quantitative comparison of CP-FEM models with various experimental techniques. To mitigate the effects of unknown subsurface microstructure, tantalum tensile specimens with a pseudo-two-dimensional grain structure and grain sizes on the order of millimeters are used. A technique combining an electron back scatter diffraction (EBSD) and high resolution digital image correlation (HR-DIC) is used to measure the texture and sub-grain strain fields upon uniaxial tensile loading at various applied strains. Deformed specimens are also analyzed with optical profilometry measurements to obtain out-of- plane strain fields. These high resolution measurements are directly compared with large-scale CP-FEM predictions. This computational method directly links fundamental dislocation physics to plastic deformations in the grain-scale and to the engineering-scale applications. Furthermore, direct and quantitative comparisons between experimental measurements and simulation show that the proposed model accurately captures plasticity in deformation of polycrystalline tantalum.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dynamics of streamflow permanence in a headwater network: Insights from catchment-scale model simulations

The hillslope and channel dynamics that govern streamflow permanence in headwater systems have important implications for ecosystem functioning and downstream water quality. Recent advancements in process-based, semi-distributed hydrologic models that build upon empirical studies of streamflow permanence in well-monitored headwater catchments show promise for characterizing the dynamics of streamflow permanence in headwater systems. However, few process-based models consider the continuum of hillslope-stream network connectivity as a control on streamflow permanence in headwater systems. The objective of this study was to expand a process-based, catchment-scale hydrologic model to better understand the spatiotemporal dynamics of headwater streamflow permanence and to identify controls of streamflow expansion and contraction in a headwater network. Further, we aimed to develop an approach that enhanced the fidelity of model simulations, yet required little additional data, with the intent that the model might be later transferred to catchments with limited long-term and spatially explicit measurements. This approach facilitated network-scale estimates of the controls of streamflow expansion and contraction, albeit with higher degrees of uncertainty in individual reaches due to data constraints. Our model simulated that streamflow permanence was highly dynamic in first-order reaches with steep slopes and variable contributing areas. The simulated stream network length ranged from nearly 98±2% of the geomorphic channel extent during wet periods to nearly 50±10% during dry periods. The model identified a discharge threshold of approximately 1 mm d –1 , above which the rate of streamflow expansion decreases by nearly an order of magnitude, indicating a lack of sensitivity of streamflow expansion to hydrologic forcing during high-flow periods. Overall, we demonstrate that process-based, catchment-scale models offer important insights on the controls of streamflow permanence, despite uncertainties and limitations of the model. We encourage researchers to increase data collection efforts and develop benchmarks to better evaluate such models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Experimental and CFD Studies of Coolant Flow Mixing within Scaled Models of the Upper and Lower Plenums of NGNP Gas-Cooled Reactors

A 1/16th scaled VHTR experimental model was constructed and the preliminary test was performed in this study. To produce benchmark data for CFD validation in the future, the facility was first run at partial operation with five pipes being heated. PIV was performed to extract the vector velocity field for three adjacent naturally convective jets at statistically steady state. A small recirculation zone was found between the pipes, and the jets entered the merging zone at 3 cm from the pipe outlet but diverged as the flow approached the top of the test geometry. Turbulence analysis shows the turbulence intensity peaked at 41-45% as the jets mixed. A sensitivity analysis confirmed that 1000 frames were sufficient to measure statistically steady state. The results were then validated by extracting the flow rate from the PIV jet velocity profile, and comparing it with an analytic flow rate and ultrasonic flowmeter; all flow rates lie within the uncertainty of the other two methods for Tests 1 and 2. This test facility can be used for further analysis of naturally convective mixing, and eventually produce benchmark data for CFD validation for the VHTR during a PCC or DCC accident scenario. Next, a PTV study of 3000 images (1500 image pairs) were used to quantify the velocity field in the upper plenum. A sensitivity analysis confirmed that 1500 frames were sufficient to precisely estimate the flow. Subsequently, three (3, 9, and 15 cm) Y-lines from the pipe output were extracted to consider the output differences between 50 to 1500 frames. The average velocity field and standard deviation error that accrued in the three different tests were calculated to assess repeatability. The error was varied, from 1 to 14%, depending on Y-elevation. The error decreased as the flow moved farther from the output pipe. In addition, turbulent intensity was calculated and found to be high near the output. Reynolds stresses and turbulent intensity were used to validate the data by comparing it with benchmark data. The experimental data gave the same pattern as the benchmark data. A turbulent single buoyant jet study was performed for the case of LOFC in the upper plenum of scaled VHTR. Time-averaged profiles show that 3,000 frames of images were sufficient for the study up to second-order statistics. Self-similarity is an important feature of jets since the behavior of jets is independent of Reynolds number and a sole function of geometry. Self-similarity profiles were well observed in the axial velocity and velocity magnitude profile regardless of z/D where the radial velocity did not show any similarity pattern. The normal components of Reynolds stresses have self-similarity within the expected range. The study shows that large vortices were observed close to the dome wall, indicating that the geometry of the VHTR has a significant impact on its safety and performance. Near the dome surface, large vortices were shown to inhibit the flows, resulting in reduced axial jet velocity. The vortices that develop subsequently reduce the Reynolds stresses that develop and the impact on the integrity of the VHTR upper plenum surface. Multiple jets study, including two, three and five jets, were investigated.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Genome-scale model development and genomic sequencing of the oleaginous clade Lipomyces

The Lipomyces clade contains oleaginous yeast species with advantageous metabolic features for biochemical and biofuel production. Limited knowledge about the metabolic networks of the species and limited tools for genetic engineering have led to a relatively small amount of research on the microbes. Here, a genome-scale metabolic model (GSM) of Lipomyces starkeyi NRRL Y-11557 was built using orthologous protein mappings to model yeast species. Phenotypic growth assays were used to validate the GSM (66% accuracy) and indicated that NRRL Y-11557 utilized diverse carbohydrates but had more limited catabolism of organic acids. The final GSM contained 2,193 reactions, 1,909 metabolites, and 996 genes and was thus named iLst996. The model contained 96 of the annotated carbohydrate-active enzymes. iLst996 predicted a flux distribution in line with oleaginous yeast measurements and was utilized to predict theoretical lipid yields. Twenty-five other yeasts in the Lipomyces clade were then genome sequenced and annotated. Sixteen of the Lipomyces species had orthologs for more than 97% of the iLst996 genes, demonstrating the usefulness of iLst996 as a broad GSM for Lipomyces metabolism. Pathways that diverged from iLst996 mainly revolved around alternate carbon metabolism, with ortholog groups excluding NRRL Y-11557 annotated to be involved in transport, glycerolipid, and starch metabolism, among others. Overall, this study provides a useful modeling tool and data for analyzing and understanding Lipomyces species metabolism and will assist further engineering efforts in Lipomyces .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Hierarchical Multi-scale Modeling of Laser Weld Failure: An Initial Investigation

The failure of 304L laser welds is of interest to system and component designers due to nuclear safety requirements for abnormal environments. Accurately modeling laser weld behavior in full system and component models has proven especially challenging due to three factors: the large variability observed in laser weld characterization tests; the difficulty in isolating the weld material for material characterization and modeling the weld material behavior; and the disparate scales associated with modeling laser welds in large systems. Recent work has shown that meso-scale geometric features of laser welds such as pores and weld root tortuosity are critical to accurately predicting the structural performance of welds. The challenge with modeling these welds is that the geometric features driving their structural performance are generally on the order of ten to hundreds of microns, but can affect the responses of interest in systems and components on the order of centimeters to meters.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Probing Red Blood Cell Mechanics, Rheology and Dynamics with a Two-Component Multi-scale Model

This study is partially motivated by the validation of a new two-component multi-scale cell model we developed recently that treats the lipid bilayer and the cytoskeleton as two distinct components.Here, the whole cell model is validated and compared against several available experiments that examine red blood cell (RBC) mechanics, rheology and dynamics. First, we investigated RBC deformability in a microfluidic channel with a very small cross-sectional area and quantified the mechanical properties of the RBC membrane. Second, we simulated twisting torque cytometry and compared predicted rheological properties of the RBC membrane with experimental measurements. Finally, wemodelled the tank-treading (TT) motion of a RBC in a shear flow and explored the effect of channel width variation on the TT frequency. We also investigated the effects of bilayer–cytoskeletal interactions on these experiments and our simulations clearly indicated that they play key roles in the determination of cell membrane mechanical, rheological and dynamical properties. These simulations serve as validation tests and moreover reveal the capabilities and limitations of the new whole cell model.

Li, Xuejin↗